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BDBM50372019

E3L054314
Internal ID: BDB054314
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054314/BDB054314.sdf
Basic Properties
Compound ID
E3L054314
Internal ID
BDB054314
Molecular formula
C20H16N4O4
Molecular weight
376.372000
Exact mass
376.117155
XLogP
2.4472
TPSA
92.8400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
KMPFNKLKSSBXEC-UHFFFAOYSA-N
SMILES
COc1ccccc1CN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O
Aliases
BDBM50372019 (preferred) 11-(Furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (source_name) BDBM50372019 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50372019 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372019 Open - 10.1016/j.bmcl.2008.01.068 PMID: 18243698
PubChem CID25008277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054314/BDB054314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054314/BDB054314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054314/BDB054314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054314/BDB054314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054314/BDB054314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50372019 IC50 5600 nM Low DOI: 10.1016/j.bmcl.2008.01.068
PMID: 18243698 		1